3-[1-(4-butylanilino)ethenyl]-2-prop-1-en-2-ylbenzonitrile

C22H24N2 — CID 166763124

IUPAC3-[1-(4-butylanilino)ethenyl]-2-prop-1-en-2-ylbenzonitrile
SMILESC=C(Nc1ccc(CCCC)cc1)c1cccc(C#N)c1C(=C)C
InChIInChI=1S/C22H24N2/c1-5-6-8-18-11-13-20(14-12-18)24-17(4)21-10-7-9-19(15-23)22(21)16(2)3/h7,9-14,24H,2,4-6,8H2,1,3H3
InChIKeyGWMBJWQILHHORD-UHFFFAOYSA-N
MW316.45 g/mol
LogP6.02
Rot. Bonds7

About 3-[1-(4-butylanilino)ethenyl]-2-prop-1-en-2-ylbenzonitrile

3-[1-(4-butylanilino)ethenyl]-2-prop-1-en-2-ylbenzonitrile (PubChem CID 166763124) has the molecular formula C22H24N2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-[1-(4-butylanilino)ethenyl]-2-prop-1-en-2-ylbenzonitrile.

Molecular Properties

Compound Name3-[1-(4-butylanilino)ethenyl]-2-prop-1-en-2-ylbenzonitrile
PubChem CID166763124
Molecular FormulaC22H24N2
Molecular Weight316.45 g/mol
Exact Mass316.19
IUPAC Name3-[1-(4-butylanilino)ethenyl]-2-prop-1-en-2-ylbenzonitrile
SMILESC=C(Nc1ccc(CCCC)cc1)c1cccc(C#N)c1C(=C)C
InChIInChI=1S/C22H24N2/c1-5-6-8-18-11-13-20(14-12-18)24-17(4)21-10-7-9-19(15-23)22(21)16(2)3/h7,9-14,24H,2,4-6,8H2,1,3H3
InChIKeyGWMBJWQILHHORD-UHFFFAOYSA-N
XLogP6.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.45
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-butyl-N-[1-(5-fluoro-2-prop-1-en-2-ylphenyl)ethenyl]aniline
CID 166763210
1-[2-fluoro-6-[1-[4-(3-hydroxypropyl)anilino]ethenyl]phenyl]ethanone
CID 166763292
5-[1-(2-prop-1-en-2-ylphenyl)ethenylamino]-2-propylbenzonitrile
CID 166763275
N-(4-dodecylphenyl)-2-methylprop-2-enamide
CID 58819798
4-butyl-N-(2-methylprop-2-enyl)aniline
CID 62331325
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide
CID 143013733
N-(4-butylphenyl)-2-sulfanylbenzamide
CID 107022706
1-butyl-4-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]benzene
CID 58428364
N-(4-butylphenyl)-3-nitrobenzenecarbothioamide
CID 3005910
4-butyl-N-[4-(4-cyanophenoxy)phenyl]benzamide
CID 44723465
1-butyl-4-[3-(4-butylphenyl)buta-1,3-dien-2-yl]benzene
CID 122396068

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-butylanilino)ethenyl]-2-prop-1-en-2-ylbenzonitrile?
The IUPAC name of 3-[1-(4-butylanilino)ethenyl]-2-prop-1-en-2-ylbenzonitrile (CID 166763124) is 3-[1-(4-butylanilino)ethenyl]-2-prop-1-en-2-ylbenzonitrile.
What is the SMILES notation for 3-[1-(4-butylanilino)ethenyl]-2-prop-1-en-2-ylbenzonitrile?
The canonical SMILES for 3-[1-(4-butylanilino)ethenyl]-2-prop-1-en-2-ylbenzonitrile is C=C(Nc1ccc(CCCC)cc1)c1cccc(C#N)c1C(=C)C.
What is the InChIKey of 3-[1-(4-butylanilino)ethenyl]-2-prop-1-en-2-ylbenzonitrile?
The InChIKey is GWMBJWQILHHORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2/c1-5-6-8-18-11-13-20(14-12-18)24-17(4)21-10-7-9-19(15-23)22(21)16(2)3/h7,9-14,24H,2,4-6,8H2,1,3H3.
What are the key properties of 3-[1-(4-butylanilino)ethenyl]-2-prop-1-en-2-ylbenzonitrile?
3-[1-(4-butylanilino)ethenyl]-2-prop-1-en-2-ylbenzonitrile has a molecular weight of 316.45 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-butylanilino)ethenyl]-2-prop-1-en-2-ylbenzonitrile is sourced from PubChem (CID 166763124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).